Materials Design Group

SMACT

Python package to aid materials design and informatics

MacroDensity

Python package to analyse electron density & electrostatic potential grids

CarrierCapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors

ElementEmbeddings

Python package to interact with high-dimensional representations of the chemical elements

PDynA

Python package to analyse the structural dynamics of perovskites

Phonons

A collection of structures, force constants and phonon data obtained from first-principles calculations

Crystal_structures

A collection of crystal structures from first-principles simulations

PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

MLFF

A collection of files related to machine learning force fields

VMOF

A general forcefield for phonon properties of metal-organic frameworks

polytype

A set of tools and structures for modelling perovskite polytypes

SMACT_workflows

Computational experiments using SMACT for materials design

BTW-FF

A forcefield to describe the structures and properties of metal-organic frameworks

Dielectric_ML

Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"

WMD-group.github.io

Group website

CrystalSpace

Dash app to explore crystal chemical space

TrapLimitedConversion

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

ferro_scripts

skipspecies

Distributed representations of ions, inspired by SkipAtom and Skip-Gram

phononDB

Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

unlockNN

A Python package for adding uncertainties to neural network models of chemical systems.

polyhedron_distortion

tutorials

.github

ChalcogenideGrowth

Thermodynamic modelling of chalcogenides phase equilibria

redox_descriptors

Repository to accompany publication on Rapid Simulations of Electrostatic and Electronic Contributions to Anion Redox

SCPC-Method

sumo

Heavyweight plotting tools for ab initio calculations